element(s): ['Fe', 'H', 'O'] AFLOW prototype label: ABC2_tI32_87_h_h_2h Parameter names: ['a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5574', '0.2939739', '0.36276105', '0.84067476', '0.12129961', '0.88295142', '0.15865813', '0.79816208', '0.5476831', '0.8335773'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'H', 'O', 'O'] representative atom coordinates = [[0.36276105 0.84067476 0. ] [0.12129961 0.88295142 0. ] [0.15865813 0.79816208 0. ] [0.5476831 0.8335773 0. ]] spacegroup = 87 cell = [[10.5574, 0, 0], [0, 10.5574, 0], [0, 0, 3.1036]] ========================================= Step Time Energy fmax BFGS: 0 11:10:51 -142.697662 1.7744 BFGS: 1 11:10:52 -142.995770 0.9580 BFGS: 2 11:10:52 -143.262157 0.8295 BFGS: 3 11:10:52 -143.743515 0.5630 BFGS: 4 11:10:52 -144.025326 0.6648 BFGS: 5 11:10:52 -144.244413 0.6820 BFGS: 6 11:10:52 -144.412039 0.6212 BFGS: 7 11:10:52 -144.527249 0.5225 BFGS: 8 11:10:52 -144.658766 0.4682 BFGS: 9 11:10:52 -144.981598 0.5901 BFGS: 10 11:10:52 -145.086885 0.5179 BFGS: 11 11:10:52 -145.129929 0.3973 BFGS: 12 11:10:52 -145.205299 0.3679 BFGS: 13 11:10:52 -145.267556 0.5272 BFGS: 14 11:10:52 -145.346653 0.5988 BFGS: 15 11:10:52 -145.414941 0.5152 BFGS: 16 11:10:53 -145.465249 0.3636 BFGS: 17 11:10:53 -145.496796 0.2344 BFGS: 18 11:10:53 -145.516434 0.3121 BFGS: 19 11:10:53 -145.554917 0.4534 BFGS: 20 11:10:53 -145.593473 0.3823 BFGS: 21 11:10:53 -145.616116 0.2272 BFGS: 22 11:10:53 -145.631621 0.1925 BFGS: 23 11:10:53 -145.642944 0.1759 BFGS: 24 11:10:53 -145.669058 0.2426 BFGS: 25 11:10:53 -145.691785 0.3655 BFGS: 26 11:10:53 -145.705260 0.4208 BFGS: 27 11:10:53 -145.717808 0.3539 BFGS: 28 11:10:53 -145.728384 0.2108 BFGS: 29 11:10:53 -145.730633 0.1859 BFGS: 30 11:10:53 -145.737160 0.0955 BFGS: 31 11:10:53 -145.743819 0.0757 BFGS: 32 11:10:54 -145.752000 0.0559 BFGS: 33 11:10:54 -145.755619 0.0608 BFGS: 34 11:10:54 -145.756975 0.0846 BFGS: 35 11:10:54 -145.757927 0.0983 BFGS: 36 11:10:54 -145.759413 0.1031 BFGS: 37 11:10:54 -145.761731 0.0876 BFGS: 38 11:10:54 -145.763949 0.0502 BFGS: 39 11:10:54 -145.764914 0.0505 BFGS: 40 11:10:54 -145.765106 0.0495 BFGS: 41 11:10:54 -145.765197 0.0483 BFGS: 42 11:10:54 -145.765426 0.0458 BFGS: 43 11:10:54 -145.765913 0.0417 BFGS: 44 11:10:54 -145.766841 0.0512 BFGS: 45 11:10:55 -145.768082 0.0551 BFGS: 46 11:10:55 -145.768972 0.0497 BFGS: 47 11:10:55 -145.769891 0.0402 BFGS: 48 11:10:55 -145.771564 0.0286 BFGS: 49 11:10:55 -145.772446 0.0174 BFGS: 50 11:10:55 -145.772952 0.0095 BFGS: 51 11:10:55 -145.773002 0.0021 BFGS: 52 11:10:55 -145.772994 0.0005 BFGS: 53 11:10:55 -145.772993 0.0006 BFGS: 54 11:10:55 -145.772993 0.0005 BFGS: 55 11:10:55 -145.772993 0.0004 BFGS: 56 11:10:55 -145.772993 0.0003 BFGS: 57 11:10:55 -145.772994 0.0003 BFGS: 58 11:10:55 -145.772995 0.0004 BFGS: 59 11:10:56 -145.772997 0.0003 BFGS: 60 11:10:56 -145.772998 0.0001 BFGS: 61 11:10:56 -145.772998 0.0000 BFGS: 62 11:10:56 -145.772998 0.0000 BFGS: 63 11:10:56 -145.772998 0.0000 BFGS: 64 11:10:56 -145.772998 0.0000 BFGS: 65 11:10:56 -145.772998 0.0000 BFGS: 66 11:10:56 -145.772998 0.0000 Minimization converged after 66 steps. Maximum force component: 5.211465446956649e-09 eV/Angstrom Maximum stress component: 1.1232073110509621e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.66211043e-01 8.70966606e-01 0.00000000e+00] [6.33788957e-01 1.29033394e-01 0.00000000e+00] [1.29033394e-01 3.66211043e-01 0.00000000e+00] [8.70966606e-01 6.33788957e-01 0.00000000e+00] [8.66211043e-01 3.70966606e-01 5.00000000e-01] [1.33788957e-01 6.29033394e-01 5.00000000e-01] [6.29033394e-01 8.66211043e-01 5.00000000e-01] [3.70966606e-01 1.33788957e-01 5.00000000e-01] [8.07923011e-02 8.57801638e-01 0.00000000e+00] [9.19207699e-01 1.42198362e-01 0.00000000e+00] [1.42198362e-01 8.07923011e-02 0.00000000e+00] [8.57801638e-01 9.19207699e-01 0.00000000e+00] [5.80792301e-01 3.57801638e-01 5.00000000e-01] [4.19207699e-01 6.42198362e-01 5.00000000e-01] [6.42198362e-01 5.80792301e-01 5.00000000e-01] [3.57801638e-01 4.19207699e-01 5.00000000e-01] [1.52607951e-01 7.98739981e-01 0.00000000e+00] [8.47392049e-01 2.01260019e-01 5.09500389e-34] [2.01260019e-01 1.52607951e-01 0.00000000e+00] [7.98739981e-01 8.47392049e-01 0.00000000e+00] [6.52607951e-01 2.98739981e-01 5.00000000e-01] [3.47392049e-01 7.01260019e-01 5.00000000e-01] [7.01260019e-01 6.52607951e-01 5.00000000e-01] [2.98739981e-01 3.47392049e-01 5.00000000e-01] [5.34786889e-01 8.39647765e-01 0.00000000e+00] [4.65213111e-01 1.60352235e-01 0.00000000e+00] [1.60352235e-01 5.34786889e-01 0.00000000e+00] [8.39647765e-01 4.65213111e-01 0.00000000e+00] [3.47868894e-02 3.39647765e-01 5.00000000e-01] [9.65213111e-01 6.60352235e-01 5.00000000e-01] [6.60352235e-01 3.47868894e-02 5.00000000e-01] [3.39647765e-01 9.65213111e-01 5.00000000e-01]] cellpar = Cell([[10.259561785687236, -5.751033154416825e-18, -1.0383458336711967e-31], [5.7510331544168226e-18, 10.259561785687227, 4.671161437265256e-17], [-9.509161433552533e-32, 1.3599012578521684e-17, 3.0240290076890837]]) forces = [[-1.05608279e-09 -6.15673930e-10 -2.80299942e-27] [ 1.05608279e-09 6.15673930e-10 2.80300408e-27] [ 6.15673930e-10 -1.05608279e-09 -4.80838333e-27] [-6.15673930e-10 1.05608279e-09 4.80832742e-27] [-1.05608279e-09 -6.15673930e-10 -2.80300408e-27] [ 1.05608279e-09 6.15673930e-10 2.80307863e-27] [ 6.15673930e-10 -1.05608279e-09 -4.80835537e-27] [-6.15673930e-10 1.05608279e-09 4.80832742e-27] [-4.99590608e-10 2.30862246e-09 1.05110964e-26] [ 4.99590608e-10 -2.30862246e-09 -1.05111197e-26] [-2.30862246e-09 -4.99590608e-10 -2.27461842e-27] [ 2.30862246e-09 4.99590608e-10 2.27465569e-27] [-4.99590608e-10 2.30862246e-09 1.05111011e-26] [ 4.99590608e-10 -2.30862246e-09 -1.05111104e-26] [-2.30862246e-09 -4.99590608e-10 -2.27461842e-27] [ 2.30862246e-09 4.99590608e-10 2.27461842e-27] [-5.21146545e-09 -2.78701389e-10 -1.26890416e-27] [ 5.21146545e-09 2.78701389e-10 1.26890416e-27] [ 2.78701389e-10 -5.21146545e-09 -2.37276970e-26] [-2.78701389e-10 5.21146545e-09 2.37276793e-26] [-5.21146545e-09 -2.78701389e-10 -1.26891348e-27] [ 5.21146545e-09 2.78701389e-10 1.26892279e-27] [ 2.78701389e-10 -5.21146545e-09 -2.37276970e-26] [-2.78701389e-10 5.21146545e-09 2.37276946e-26] [-2.36102197e-10 -1.69559150e-10 -7.71999993e-28] [ 2.36102197e-10 1.69559150e-10 7.71999993e-28] [ 1.69559150e-10 -2.36102197e-10 -1.07496938e-27] [-1.69559150e-10 2.36102197e-10 1.07496938e-27] [-2.36102197e-10 -1.69559150e-10 -7.71999993e-28] [ 2.36102197e-10 1.69559150e-10 7.72009311e-28] [ 1.69559150e-10 -2.36102197e-10 -1.07496938e-27] [-1.69559150e-10 2.36102197e-10 1.07496938e-27]] stress = [-1.12320731e-10 -1.12320731e-10 -5.64760547e-11 1.68920807e-26 -3.37767771e-42 2.99780102e-32] energy per atom = -4.501084907000549 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0